PC-Compound ::= {
  id {
    id cid 73557
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14
    },
    element {
      br,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7
    },
    aid2 {
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      8,
      13,
      9,
      14,
      8,
      9,
      7,
      8,
      10,
      9,
      11,
      12
    },
    order {
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 1,
      top 7,
      bottom 8,
      below 10,
      parity any,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        threed,
        computed,
        units-angstroms
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      conformers {
        {
          x {
            { 2249, 10, -3 },
            { 6391, 10, -4 },
            { -2256, 10, -3 },
            { 18365, 10, -4 },
            { -21529, 10, -4 },
            { 7324, 10, -4 },
            { -4809, 10, -4 },
            { 11352, 10, -4 },
            { -17025, 10, -4 },
            { 573, 10, -3 },
            { -2816, 10, -4 },
            { -7278, 10, -4 },
            { 9063, 10, -4 },
            { -30499, 10, -4 }
          },
          y {
            { -18031, 10, -4 },
            { 17233, 10, -4 },
            { 2596, 10, -4 },
            { 10739, 10, -4 },
            { -708, 10, -4 },
            { -6093, 10, -4 },
            { -10981, 10, -4 },
            { 7845, 10, -4 },
            { -2599, 10, -4 },
            { -6381, 10, -4 },
            { -10713, 10, -4 },
            { -2137, 10, -3 },
            { 26302, 10, -4 },
            { 8001, 10, -4 }
          },
          z {
            { -1209, 10, -4 },
            { -8637, 10, -4 },
            { 11733, 10, -4 },
            { 9473, 10, -4 },
            { -10735, 10, -4 },
            { -4371, 10, -4 },
            { 3382, 10, -4 },
            { -124, 10, -4 },
            { 489, 10, -4 },
            { -15199, 10, -4 },
            { 14172, 10, -4 },
            { 902, 10, -4 },
            { -6022, 10, -4 },
            { 9743, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00011F5500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 112323, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 3564, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
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                "23552449 11 18201149975581899990",
                "24536 1 18265622150505329243",
                "29004967 10 18188217515557863794",
                "5084963 1 18265049330595859283"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
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                { 319, 10, -2 },
                { 169, 10, -2 },
                { 1, 10, 0 },
                { 51, 10, -2 },
                { 4, 10, -1 },
                { -3, 10, -2 },
                { -104, 10, -2 },
                { -24, 10, -2 },
                { -11, 10, -1 },
                { 8, 10, -2 },
                { 3, 10, -1 },
                { 15, 10, -2 },
                { 15, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 307675, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1077, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
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            3,
            6,
            12,
            13,
            8,
            7,
            2,
            9,
            10,
            4,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "11",
        "1 -0.23",
        "13 0.5",
        "14 0.5",
        "2 -0.65",
        "3 -0.65",
        "4 -0.57",
        "5 -0.57",
        "6 0.29",
        "7 0.06",
        "8 0.66",
        "9 0.66"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "7",
        "1 1 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "3 2 4 8 anion",
        "3 3 5 9 anion"
      }
    }
  },
  count {
    heavy-atom 9,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}